3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide

C22H31Cl2N3O4S — CID 57396779

IUPAC3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide
SMILESCCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H31Cl2N3O4S/c1-4-5-6-7-12-32(29,30)26-21(28)11-10-19-14-22(31-16(2)3)25-27(19)15-17-8-9-18(23)13-20(17)24/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3,(H,26,28)
InChIKeyYGTZNMOXYYWPDF-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.98
Rot. Bonds13

About 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide

3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide (PubChem CID 57396779) has the molecular formula C22H31Cl2N3O4S and a molecular weight of 504.48 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide.

Molecular Properties

Compound Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide
PubChem CID57396779
Molecular FormulaC22H31Cl2N3O4S
Molecular Weight504.48 g/mol
Exact Mass503.14
IUPAC Name3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide
SMILESCCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H31Cl2N3O4S/c1-4-5-6-7-12-32(29,30)26-21(28)11-10-19-14-22(31-16(2)3)25-27(19)15-17-8-9-18(23)13-20(17)24/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3,(H,26,28)
InChIKeyYGTZNMOXYYWPDF-UHFFFAOYSA-N
XLogP4.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 16036134
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)acrylamide
CID 56949692
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 56949693
3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)propanamide
CID 57391546
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393295
N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57393296
3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393297
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanoic acid
CID 57395027
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(phenylsulfonyl)propanamide
CID 57395028
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
CID 57396780
N-(benzylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57396781
(2E)-3-[1-[2-chloro-4-(trifluoromethyl)benzyl]-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 57396782

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide?
The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide (CID 57396779) is 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide.
What is the SMILES notation for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide?
The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide is CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide?
The InChIKey is YGTZNMOXYYWPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O4S/c1-4-5-6-7-12-32(29,30)26-21(28)11-10-19-14-22(31-16(2)3)25-27(19)15-17-8-9-18(23)13-20(17)24/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3,(H,26,28).
What are the key properties of 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide?
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide has a molecular weight of 504.48 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-hexylsulfonylpropanamide is sourced from PubChem (CID 57396779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).